2-(3-methylbutylamino)ethyl 3-chlorobenzoate

C14H20ClNO2 — CID 82532030

IUPAC2-(3-methylbutylamino)ethyl 3-chlorobenzoate
SMILESCC(C)CCNCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-11(2)6-7-16-8-9-18-14(17)12-4-3-5-13(15)10-12/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyGGEZAWSZQOATSX-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.13
Rot. Bonds7

About 2-(3-methylbutylamino)ethyl 3-chlorobenzoate

2-(3-methylbutylamino)ethyl 3-chlorobenzoate (PubChem CID 82532030) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-(3-methylbutylamino)ethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-(3-methylbutylamino)ethyl 3-chlorobenzoate
PubChem CID82532030
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-(3-methylbutylamino)ethyl 3-chlorobenzoate
SMILESCC(C)CCNCCOC(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO2/c1-11(2)6-7-16-8-9-18-14(17)12-4-3-5-13(15)10-12/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyGGEZAWSZQOATSX-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(propylamino)ethyl 3-chlorobenzoate
CID 82532787
2-(2-methylpropoxy)ethyl 3-chlorobenzoate
CID 71145273
bis(3-methylbutyl) benzene-1,3-dicarboxylate
CID 69420045
2-(3-methylbutylamino)ethyl 4-methoxybenzoate
CID 82532040
2-(2-methylpropylamino)ethyl 3-aminobenzoate
CID 11115
2-bromoethyl 3-chlorobenzoate
CID 21411127
3-(3-chlorobenzoyl)oxypentyl 3-chlorobenzoate
CID 23125966
N-[2-[(3-chlorophenyl)methoxy]ethyl]-3-methylbutan-1-amine
CID 65125757
[2-oxo-2-(propan-2-ylamino)ethyl] 3-chlorobenzoate
CID 2503816
2-propoxyethyl 3-chlorobenzoate
CID 71145499
octyl 3-chlorobenzoate
CID 527808
4-bromobutyl 3-chlorobenzoate
CID 12029497

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)ethyl 3-chlorobenzoate?
The IUPAC name of 2-(3-methylbutylamino)ethyl 3-chlorobenzoate (CID 82532030) is 2-(3-methylbutylamino)ethyl 3-chlorobenzoate.
What is the SMILES notation for 2-(3-methylbutylamino)ethyl 3-chlorobenzoate?
The canonical SMILES for 2-(3-methylbutylamino)ethyl 3-chlorobenzoate is CC(C)CCNCCOC(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-methylbutylamino)ethyl 3-chlorobenzoate?
The InChIKey is GGEZAWSZQOATSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-11(2)6-7-16-8-9-18-14(17)12-4-3-5-13(15)10-12/h3-5,10-11,16H,6-9H2,1-2H3.
What are the key properties of 2-(3-methylbutylamino)ethyl 3-chlorobenzoate?
2-(3-methylbutylamino)ethyl 3-chlorobenzoate has a molecular weight of 269.77 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)ethyl 3-chlorobenzoate is sourced from PubChem (CID 82532030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).